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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CHClCH2CH3 (Butane, 2-chloro-)
1A C1
1910171554
InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 INChIKey=BSPCSKHALVHRSR-UHFFFAOYSA-N
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-1.3421 |
1.4407 |
-0.0092 |
| H2 |
-1.5099 |
1.4420 |
-1.0890 |
| H3 |
-2.2872 |
1.2131 |
0.4877 |
| H4 |
-1.0202 |
2.4413 |
0.2956 |
| C5 |
-0.2722 |
0.4299 |
0.3584 |
| H6 |
-0.1322 |
0.4074 |
1.4432 |
| Cl7 |
-0.8567 |
-1.2213 |
-0.0698 |
| C8 |
1.0588 |
0.7056 |
-0.3229 |
| H9 |
1.3202 |
1.7476 |
-0.0981 |
| H10 |
0.9149 |
0.6420 |
-1.4073 |
| C11 |
2.1930 |
-0.2106 |
0.1174 |
| H12 |
2.3471 |
-0.1472 |
1.1988 |
| H13 |
1.9777 |
-1.2505 |
-0.1347 |
| H14 |
3.1285 |
0.0721 |
-0.3722 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
Cl7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0928 |
1.0918 |
1.0944 |
1.5171 |
2.1543 |
2.7065 |
2.5305 |
2.6814 |
2.7725 |
3.9038 |
4.1941 |
4.2754 |
4.6895 |
| H2 |
1.0928 |
| 1.7727 |
1.7764 |
2.1567 |
3.0627 |
2.9255 |
2.7798 |
3.0140 |
2.5731 |
4.2305 |
4.7577 |
4.5082 |
4.8893 |
| H3 |
1.0918 |
1.7727 |
| 1.7750 |
2.1658 |
2.4913 |
2.8781 |
3.4801 |
3.6935 |
3.7644 |
4.7155 |
4.8819 |
4.9645 |
5.6011 |
| H4 |
1.0944 |
1.7764 |
1.7750 |
| 2.1470 |
2.4985 |
3.6844 |
2.7781 |
2.4726 |
3.1436 |
4.1700 |
4.3422 |
4.7752 |
4.8240 |
| C5 |
1.5171 |
2.1567 |
2.1658 |
2.1470 |
|
1.0940 |
1.8031 |
1.5205 |
2.1167 |
2.1383 |
2.5584 |
2.8106 |
2.8511 |
3.4967 |
| H6 |
2.1543 |
3.0627 |
2.4913 |
2.4985 |
1.0940 |
| 2.3381 |
2.1509 |
2.5062 |
3.0458 |
2.7470 |
2.5523 |
3.1129 |
3.7470 |
| Cl7 |
2.7065 |
2.9255 |
2.8781 |
3.6844 |
1.8031 |
2.3381 |
| 2.7288 |
3.6816 |
2.8982 |
3.2182 |
3.6093 |
2.8353 |
4.2008 |
| C8 |
2.5305 |
2.7798 |
3.4801 |
2.7781 |
1.5205 |
2.1509 |
2.7288 |
|
1.0976 |
1.0958 |
1.5230 |
2.1685 |
2.1693 |
2.1650 |
| H9 |
2.6814 |
3.0140 |
3.6935 |
2.4726 |
2.1167 |
2.5062 |
3.6816 |
1.0976 |
| 1.7609 |
2.1547 |
2.5153 |
3.0696 |
2.4805 |
| H10 |
2.7725 |
2.5731 |
3.7644 |
3.1436 |
2.1383 |
3.0458 |
2.8982 |
1.0958 |
1.7609 |
| 2.1645 |
3.0766 |
2.5161 |
2.5093 |
| C11 |
3.9038 |
4.2305 |
4.7155 |
4.1700 |
2.5584 |
2.7470 |
3.2182 |
1.5230 |
2.1547 |
2.1645 |
|
1.0942 |
1.0914 |
1.0931 |
| H12 |
4.1941 |
4.7577 |
4.8819 |
4.3422 |
2.8106 |
2.5523 |
3.6093 |
2.1685 |
2.5153 |
3.0766 |
1.0942 |
| 1.7697 |
1.7682 |
| H13 |
4.2754 |
4.5082 |
4.9645 |
4.7752 |
2.8511 |
3.1129 |
2.8353 |
2.1693 |
3.0696 |
2.5161 |
1.0914 |
1.7697 |
| 1.7692 |
| H14 |
4.6895 |
4.8893 |
5.6011 |
4.8240 |
3.4967 |
3.7470 |
4.2008 |
2.1650 |
2.4805 |
2.5093 |
1.0931 |
1.7682 |
1.7692 |
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Maximum atom distance is 5.6011Å
between atoms H3 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.